Changeset 16c6f7 for tests/regression/Potential/FitPartialCharges/post

Timestamp:

Nov 4, 2016, 9:37:49 AM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_ChronosMutex, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IntegrationTest, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

e47ac7

Parents:

6829d2

git-author:

Frederik Heber <heber@…> (10/20/16 14:27:51)

git-committer:

Frederik Heber <heber@…> (11/04/16 09:37:49)

Message:

TESTFIX: Recreated fragmentation results and homology containers for all associated fragmentation and potential tests.

• TESTS: added way how to create .dat files for all fitting regression tests.
• TESTFIX: Removed again all XFAILs from tests parsing fragmentation results or homologies.
• TESTFIX: needed to slightly modify fitted potential values and charges.

File:

• tests/regression/Potential/FitPartialCharges/post/water.particles (modified) (1 diff)

tests/regression/Potential/FitPartialCharges/post/water.particles

@@ -1 +1 @@
 particles {
-        particle:       particle_type=H1,       element_name=H, sigma=0,        epsilon=0,      sigma14=0,      epsilon14=0,    mass=0, free=3, charge=0.3682424148;
-        particle:       particle_type=O1,       element_name=O, sigma=0,        epsilon=0,      sigma14=0,      epsilon14=0,    mass=0, free=3, charge=-0.7367784158;
+        particle:       particle_type=H1,       element_name=H, sigma=0,        epsilon=0,      sigma14=0,      epsilon14=0,    mass=0, free=3, charge=0.345141182;
+        particle:       particle_type=O1,       element_name=O, sigma=0,        epsilon=0,      sigma14=0,      epsilon14=0,    mass=0, free=3, charge=-0.6905946281;
 }